Accession Number:

ADA503638

Title:

Prediction of Environmental Impact of High-Energy Materials With Atomistic Computer Simulations

Descriptive Note:

Conference paper

Corporate Author:

WAYNE STATE UNIV DETROIT MI DEPT OF CHEMICAL ENGINEERING

Report Date:

2008-12-01

Pagination or Media Count:

8.0

Abstract:

In this work, force fields are developed for four compounds categorized by the Army as potential insensitive munitions compounds, which includes, 2,4- dinitroanisole DNAN, N-methyl-p-nitroaniline MNA, Dinitropyrazole DNP and Nitrotriazolone NTO. These force fields are used to predict pharmacokinetic properties such as octanol-water partition coefficients and Henrys law constants along with other thermophysical properties such as vapor-liquid equilibria, vapor pressure, critical parameters and normal boiling points. Over the past few years, there has been considerable interest in the development of new Insensitive Munitions IM that are highly efficient and relatively safe to operate with low chances of an accidental initiation. They possess higher thermal stability and lower shock sensitivity than traditionally used explosive compounds, such as TNT. Although insensitive to shock, impact or thermal effects, they are still known to perform well. Due to increased environmental and safety concerns, it is necessary to determine how these compounds behave in the environment in terms of bioaccumulation potential and aqueous solubility before being extensively employed in explosive formulations.

Subject Categories:

  • Biology
  • Organic Chemistry
  • Computer Systems
  • Ammunition and Explosives
  • Environmental Health and Safety

Distribution Statement:

APPROVED FOR PUBLIC RELEASE